/GSH GSH-H_tc_213_OptFreq

Title:	/GSH GSH-H_tc_213_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302636
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_213_OptFreq
N	-2.776210	-0.178473	-0.627440
H	-3.763452	-0.192339	-0.416822
C	-2.395180	-0.896282	-1.822169
H	-3.200224	-0.868294	-2.557040
C	-2.027238	-2.344867	-1.565777
O	-1.443076	-2.742643	-0.576195
C	-2.190172	0.925328	-0.041376
C	-0.679406	1.159279	-0.093722
O	-2.867105	1.704361	0.590657
N	0.079517	-0.067359	-0.293507
H	-0.446270	1.556536	0.898303
C	-0.319287	2.276563	-1.080501
H	-0.423375	-0.941514	-0.251052
H	-0.849411	3.180283	-0.785912
H	0.747381	2.473816	-0.999628
O	-2.366747	-3.134831	-2.575120
H	-2.059079	-4.034150	-2.396338
H	-1.532473	-0.423121	-2.299674
S	-0.641260	1.931593	-2.825923
H	-1.932005	2.286418	-2.834330
C	1.409086	-0.111302	-0.021968
O	2.091965	0.856212	0.245892
C	2.003920	-1.514910	-0.033690
H	1.334761	-2.197756	-0.560773
H	2.939706	-1.458892	-0.594617
C	2.238298	-1.966659	1.417225
H	1.394551	-1.668245	2.040784
H	3.121828	-1.481252	1.836817
C	2.344711	-3.484919	1.562194
H	2.420533	-3.777729	2.608686
N	3.536241	-4.040572	0.819260
H	3.129726	-4.595093	0.039287
H	4.128502	-3.301339	0.442569
C	1.137006	-4.145756	0.893624
O	1.272930	-4.837909	-0.088412
O	0.014920	-3.788302	1.464870
H	-0.734990	-3.920465	0.854608
H	4.110171	-4.652932	1.396410

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.444926
N1	C7	1.380322
N1	H2	1.009554
C3	C5	1.516416
C3	H18	1.093689
C3	H4	1.090374
C5	O16	1.325927
C5	O6	1.216036
C7	C8	1.529669
C7	O9	1.210205
C8	C12	1.533539
C8	N10	1.456200
C8	H11	1.093745
N10	C21	1.357725
N10	H13	1.009381
C12	S19	1.808084
C12	H14	1.088358
C12	H15	1.087764
O16	H17	0.967159
S19	H20	1.338654
C21	C23	1.524493
C21	O22	1.214148
C23	C26	1.537584
C23	H25	1.092462
C23	H24	1.091727
C26	C29	1.528873
C26	H28	1.091926
C26	H27	1.090773
C29	C34	1.530439
C29	N31	1.510114
C29	H30	1.089326
N31	H32	1.039762
N31	H33	1.019380
N31	H38	1.018569
C34	O36	1.308882
C34	O35	1.209110
O36	H37	0.975834

Total SCF energy

	Value	Units
Total Energy	-1406.21656806	Eh
Nuclear Repulsion	1880.73643878	Eh
Electronic Energy	-3286.95300684	Eh
One Electron Energy	-5645.49575348	Eh
Two Electron Energy	2358.54274664	Eh
Potential Energy	-2807.68629585	Eh
Kinetic Energy	1401.46972779	Eh
Virial Ratio	2.00338704
Dispersion correction	-0.080401849	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.75753	-6.09977	3.65776
y	-4.37024	-0.92410	-5.29434
z	3.31669	-2.18995	1.12674
μ [Debye]			16.60531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21656806	Eh
Final Single Point Energy	-1406.29710069
Nuclear Repulsion	1880.73643878	Eh
Zero point vibrational energy	0.31044287	Eh
Dispersion correction	-0.080401849	Eh


Total enthalpy	-1405.96386814	Eh
Final Gibbs free energy	-1406.03502096	Eh

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